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3 <title>MayaChemTools:Code:JoinSDFiles.pl</title>
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14 1 #!/usr/bin/perl -w
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15 2 <span class="c">#</span>
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16 3 <span class="c"># $RCSfile: JoinSDFiles.pl,v $</span>
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17 4 <span class="c"># $Date: 2015/02/28 20:46:20 $</span>
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18 5 <span class="c"># $Revision: 1.35 $</span>
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19 6 <span class="c">#</span>
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20 7 <span class="c"># Author: Manish Sud <msud@san.rr.com></span>
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21 8 <span class="c">#</span>
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22 9 <span class="c"># Copyright (C) 2015 Manish Sud. All rights reserved.</span>
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23 10 <span class="c">#</span>
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24 11 <span class="c"># This file is part of MayaChemTools.</span>
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25 12 <span class="c">#</span>
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26 13 <span class="c"># MayaChemTools is free software; you can redistribute it and/or modify it under</span>
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27 14 <span class="c"># the terms of the GNU Lesser General Public License as published by the Free</span>
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28 15 <span class="c"># Software Foundation; either version 3 of the License, or (at your option) any</span>
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29 16 <span class="c"># later version.</span>
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30 17 <span class="c">#</span>
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31 18 <span class="c"># MayaChemTools is distributed in the hope that it will be useful, but without</span>
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32 19 <span class="c"># any warranty; without even the implied warranty of merchantability of fitness</span>
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33 20 <span class="c"># for a particular purpose. See the GNU Lesser General Public License for more</span>
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34 21 <span class="c"># details.</span>
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35 22 <span class="c">#</span>
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36 23 <span class="c"># You should have received a copy of the GNU Lesser General Public License</span>
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37 24 <span class="c"># along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or</span>
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38 25 <span class="c"># write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,</span>
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39 26 <span class="c"># Boston, MA, 02111-1307, USA.</span>
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40 27 <span class="c">#</span>
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41 28
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42 29 <span class="k">use</span> <span class="w">strict</span><span class="sc">;</span>
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43 30 <span class="k">use</span> <span class="w">FindBin</span><span class="sc">;</span> <span class="k">use</span> <span class="w">lib</span> <span class="q">"$FindBin::Bin/../lib"</span><span class="sc">;</span>
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44 31 <span class="k">use</span> <span class="w">Getopt::Long</span><span class="sc">;</span>
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45 32 <span class="k">use</span> <span class="w">File::Basename</span><span class="sc">;</span>
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46 33 <span class="k">use</span> <span class="w">Benchmark</span><span class="sc">;</span>
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47 34 <span class="k">use</span> <span class="w">SDFileUtil</span><span class="sc">;</span>
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48 35 <span class="k">use</span> <span class="w">FileUtil</span><span class="sc">;</span>
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49 36
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50 37 <span class="k">my</span><span class="s">(</span><span class="i">$ScriptName</span><span class="cm">,</span> <span class="i">%Options</span><span class="cm">,</span> <span class="i">$StartTime</span><span class="cm">,</span> <span class="i">$EndTime</span><span class="cm">,</span> <span class="i">$TotalTime</span><span class="s">)</span><span class="sc">;</span>
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51 38
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52 39 <span class="c"># Autoflush STDOUT</span>
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53 40 <span class="i">$|</span> = <span class="n">1</span><span class="sc">;</span>
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54 41
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55 42 <span class="c"># Starting message...</span>
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56 43 <span class="i">$ScriptName</span> = <span class="w">basename</span> <span class="i">$0</span><span class="sc">;</span>
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57 44 <span class="k">print</span> <span class="q">"\n$ScriptName:Starting...\n\n"</span><span class="sc">;</span>
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58 45 <span class="i">$StartTime</span> = <span class="w">new</span> <span class="w">Benchmark</span><span class="sc">;</span>
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59 46
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60 47 <span class="c"># Get the options and setup script...</span>
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61 48 <span class="i">SetupScriptUsage</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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62 49 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">help</span>} || <span class="i">@ARGV</span> < <span class="n">1</span><span class="s">)</span> <span class="s">{</span>
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63 50 <span class="k">die</span> <span class="i">GetUsageFromPod</span><span class="s">(</span><span class="q">"$FindBin::Bin/$ScriptName"</span><span class="s">)</span><span class="sc">;</span>
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64 51 <span class="s">}</span>
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65 52
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66 53 <span class="k">my</span><span class="s">(</span><span class="i">@SDFilesList</span><span class="s">)</span><span class="sc">;</span>
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67 54 <span class="i">@SDFilesList</span> = <span class="i">ExpandFileNames</span><span class="s">(</span>\<span class="i">@ARGV</span><span class="cm">,</span> <span class="q">"sdf sd"</span><span class="s">)</span><span class="sc">;</span>
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68 55 <span class="k">if</span> <span class="s">(</span><span class="i">@SDFilesList</span> == <span class="n">1</span><span class="s">)</span> <span class="s">{</span>
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69 56 <span class="k">die</span> <span class="q">"Error: Specify more than one SD file.\n"</span><span class="sc">;</span>
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70 57 <span class="s">}</span>
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71 58
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72 59 <span class="c"># Process options...</span>
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73 60 <span class="k">print</span> <span class="q">"Processing options...\n"</span><span class="sc">;</span>
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74 61 <span class="k">my</span><span class="s">(</span><span class="i">%OptionsInfo</span><span class="s">)</span><span class="sc">;</span>
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75 62 <span class="i">ProcessOptions</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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76 63
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77 64 <span class="c"># Setup information about input files...</span>
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78 65 <span class="k">print</span> <span class="q">"Checking input SD files...\n"</span><span class="sc">;</span>
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79 66 <span class="k">my</span><span class="s">(</span><span class="i">%SDFilesInfo</span><span class="s">)</span><span class="sc">;</span>
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80 67 <span class="i">RetrieveSDFilesInfo</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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81 68
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82 69 <span class="c"># Join files...</span>
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83 70 <span class="k">print</span> <span class="q">"\nGenerating new SD file $OptionsInfo{NewSDFile}...\n"</span><span class="sc">;</span>
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84 71 <span class="i">JoinSDFiles</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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85 72
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86 73 <span class="k">print</span> <span class="q">"\n$ScriptName:Done...\n\n"</span><span class="sc">;</span>
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87 74
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88 75 <span class="i">$EndTime</span> = <span class="w">new</span> <span class="w">Benchmark</span><span class="sc">;</span>
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89 76 <span class="i">$TotalTime</span> = <span class="w">timediff</span> <span class="s">(</span><span class="i">$EndTime</span><span class="cm">,</span> <span class="i">$StartTime</span><span class="s">)</span><span class="sc">;</span>
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90 77 <span class="k">print</span> <span class="q">"Total time: "</span><span class="cm">,</span> <span class="i">timestr</span><span class="s">(</span><span class="i">$TotalTime</span><span class="s">)</span><span class="cm">,</span> <span class="q">"\n"</span><span class="sc">;</span>
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91 78
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92 79 <span class="c">###############################################################################</span>
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93 80
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94 81 <span class="c"># Join all valid SD files...</span>
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95 <a name="JoinSDFiles-"></a> 82 <span class="k">sub </span><span class="m">JoinSDFiles</span> <span class="s">{</span>
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96 83 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="cm">,</span> <span class="i">$SDFile</span><span class="cm">,</span> <span class="i">$NewSDFile</span><span class="s">)</span><span class="sc">;</span>
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97 84
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98 85 <span class="i">$NewSDFile</span> = <span class="i">$OptionsInfo</span>{<span class="w">NewSDFile</span>}<span class="sc">;</span>
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99 86
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100 87 <span class="k">open</span> <span class="w">NEWSDFILE</span><span class="cm">,</span> <span class="q">">$NewSDFile"</span> <span class="k">or</span> <span class="k">die</span> <span class="q">"Error: Couldn't open $NewSDFile: $! \n"</span><span class="sc">;</span>
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101 88 <span class="j">FILELIST:</span> <span class="k">for</span> <span class="i">$FileIndex</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#SDFilesList</span><span class="s">)</span> <span class="s">{</span>
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102 89 <span class="k">if</span> <span class="s">(</span>!<span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}[<span class="i">$FileIndex</span>]<span class="s">)</span> <span class="s">{</span>
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103 90 <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span>
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104 91 <span class="s">}</span>
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105 92 <span class="i">$SDFile</span> = <span class="i">$SDFilesList</span>[<span class="i">$FileIndex</span>]<span class="sc">;</span>
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106 93 <span class="k">print</span> <span class="q">"\nProcessing file $SDFile...\n"</span><span class="sc">;</span>
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107 94
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108 95 <span class="k">open</span> <span class="w">SDFILE</span><span class="cm">,</span> <span class="q">"$SDFile"</span> <span class="k">or</span> <span class="k">die</span> <span class="q">"Error: Couldn't open $SDFile: $! \n"</span><span class="sc">;</span>
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109 96 <span class="k">while</span> <span class="s">(</span><span class="q"><SDFILE></span><span class="s">)</span> <span class="s">{</span>
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110 97 <span class="q">s/(\r\n)|(\r)/\n/g</span><span class="sc">;</span>
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111 98 <span class="k">print</span> <span class="i">NEWSDFILE</span><span class="sc">;</span>
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112 99 <span class="s">}</span>
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113 100 <span class="k">close</span> <span class="w">SDFILE</span><span class="sc">;</span>
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114 101 <span class="s">}</span>
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115 102
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116 103 <span class="k">close</span> <span class="w">NEWSDFILE</span><span class="sc">;</span>
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117 104 <span class="s">}</span>
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118 105
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119 106 <span class="c"># Retrieve information about SD files...</span>
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120 <a name="RetrieveSDFilesInfo-"></a> 107 <span class="k">sub </span><span class="m">RetrieveSDFilesInfo</span> <span class="s">{</span>
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121 108 <span class="k">my</span><span class="s">(</span><span class="i">$Index</span><span class="cm">,</span> <span class="i">$SDFile</span><span class="s">)</span><span class="sc">;</span>
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122 109
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123 110 <span class="i">%SDFilesInfo</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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124 111 <span class="i">@</span>{<span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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125 112
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126 113 <span class="j">FILELIST:</span> <span class="k">for</span> <span class="i">$Index</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#SDFilesList</span><span class="s">)</span> <span class="s">{</span>
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127 114 <span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}[<span class="i">$Index</span>] = <span class="n">0</span><span class="sc">;</span>
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128 115
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129 116 <span class="i">$SDFile</span> = <span class="i">$SDFilesList</span>[<span class="i">$Index</span>]<span class="sc">;</span>
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130 117 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="k">-e</span> <span class="i">$SDFile</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
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131 118 <span class="k">warn</span> <span class="q">"Warning: Ignoring file $SDFile: It doesn't exist\n"</span><span class="sc">;</span>
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132 119 <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span>
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133 120 <span class="s">}</span>
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134 121 <span class="k">if</span> <span class="s">(</span>!<span class="i">CheckFileType</span><span class="s">(</span><span class="i">$SDFile</span><span class="cm">,</span> <span class="q">"sdf sd"</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
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135 122 <span class="k">warn</span> <span class="q">"Warning: Ignoring file $SDFile: It's not a SD file\n"</span><span class="sc">;</span>
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136 123 <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span>
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137 124 <span class="s">}</span>
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138 125 <span class="k">if</span> <span class="s">(</span>! <span class="k">open</span> <span class="w">SDFILE</span><span class="cm">,</span> <span class="q">"$SDFile"</span><span class="s">)</span> <span class="s">{</span>
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139 126 <span class="k">warn</span> <span class="q">"Warning: Ignoring file $SDFile: Couldn't open it: $! \n"</span><span class="sc">;</span>
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140 127 <span class="k">next</span> <span class="j">FILELIST</span><span class="sc">;</span>
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141 128 <span class="s">}</span>
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142 129 <span class="k">close</span> <span class="w">SDFILE</span><span class="sc">;</span>
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143 130
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144 131 <span class="i">$SDFilesInfo</span>{<span class="w">FileOkay</span>}[<span class="i">$Index</span>] = <span class="n">1</span><span class="sc">;</span>
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145 132 <span class="s">}</span>
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146 133 <span class="s">}</span>
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147 134
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148 135 <span class="c"># Process option values...</span>
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149 <a name="ProcessOptions-"></a> 136 <span class="k">sub </span><span class="m">ProcessOptions</span> <span class="s">{</span>
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150 137 <span class="k">my</span><span class="s">(</span><span class="i">$FileDir</span><span class="cm">,</span> <span class="i">$FileName</span><span class="cm">,</span> <span class="i">$FileExt</span><span class="cm">,</span> <span class="i">$NewSDFile</span><span class="s">)</span><span class="sc">;</span>
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151 138
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152 139 <span class="i">%OptionsInfo</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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153 140
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154 141 <span class="i">$OptionsInfo</span>{<span class="w">OutFileRoot</span>} = <span class="i">$Options</span>{<span class="w">root</span>} ? <span class="i">$Options</span>{<span class="w">root</span>} <span class="co">:</span> <span class="k">undef</span><span class="sc">;</span>
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155 142 <span class="i">$OptionsInfo</span>{<span class="w">Overwrite</span>} = <span class="i">$Options</span>{<span class="w">overwrite</span>} ? <span class="i">$Options</span>{<span class="w">overwrite</span>} <span class="co">:</span> <span class="k">undef</span><span class="sc">;</span>
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156 143
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157 144 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">root</span>}<span class="s">)</span> <span class="s">{</span>
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158 145 <span class="i">$FileDir</span> = <span class="q">""</span><span class="sc">;</span> <span class="i">$FileName</span> = <span class="q">""</span><span class="sc">;</span> <span class="i">$FileExt</span> = <span class="q">""</span><span class="sc">;</span>
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159 146 <span class="s">(</span><span class="i">$FileDir</span><span class="cm">,</span> <span class="i">$FileName</span><span class="cm">,</span> <span class="i">$FileExt</span><span class="s">)</span> = <span class="i">ParseFileName</span><span class="s">(</span><span class="i">$Options</span>{<span class="w">root</span>}<span class="s">)</span><span class="sc">;</span>
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160 147 <span class="k">if</span> <span class="s">(</span><span class="i">$FileName</span> && <span class="i">$FileExt</span><span class="s">)</span> <span class="s">{</span>
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161 148 <span class="i">$NewSDFile</span> = <span class="i">$FileName</span> . <span class="q">"."</span> . <span class="i">$FileExt</span><span class="sc">;</span>
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162 149 <span class="s">}</span>
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163 150 <span class="k">else</span> <span class="s">{</span>
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164 151 <span class="i">$NewSDFile</span> = <span class="i">$Options</span>{<span class="w">root</span>} . <span class="q">".sdf"</span><span class="sc">;</span>
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165 152 <span class="s">}</span>
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166 153 <span class="s">}</span>
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167 154 <span class="k">else</span> <span class="s">{</span>
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168 155 <span class="i">$FileDir</span> = <span class="q">""</span><span class="sc">;</span> <span class="i">$FileName</span> = <span class="q">""</span><span class="sc">;</span> <span class="i">$FileExt</span> = <span class="q">""</span><span class="sc">;</span>
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169 156 <span class="s">(</span><span class="i">$FileDir</span><span class="cm">,</span> <span class="i">$FileName</span><span class="cm">,</span> <span class="i">$FileExt</span><span class="s">)</span> = <span class="i">ParseFileName</span><span class="s">(</span><span class="i">$SDFilesList</span>[<span class="n">0</span>]<span class="s">)</span><span class="sc">;</span>
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170 157 <span class="i">$NewSDFile</span> = <span class="i">$FileName</span> . <span class="q">"1To"</span> . <span class="i">@SDFilesList</span> . <span class="q">"Joined.sdf"</span><span class="sc">;</span>
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171 158 <span class="s">}</span>
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172 159
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173 160 <span class="k">if</span> <span class="s">(</span>!<span class="i">$Options</span>{<span class="w">overwrite</span>}<span class="s">)</span> <span class="s">{</span>
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174 161 <span class="k">if</span> <span class="s">(</span><span class="k">-e</span> <span class="i">$NewSDFile</span><span class="s">)</span> <span class="s">{</span>
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175 162 <span class="k">die</span> <span class="q">"Error: The file $NewSDFile already exists.\n"</span><span class="sc">;</span>
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176 163 <span class="s">}</span>
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177 164 <span class="s">}</span>
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178 165 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">root</span>}<span class="s">)</span> <span class="s">{</span>
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179 166 <span class="k">my</span><span class="s">(</span><span class="i">$FileIndex</span><span class="s">)</span><span class="sc">;</span>
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180 167 <span class="k">for</span> <span class="i">$FileIndex</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#SDFilesList</span><span class="s">)</span> <span class="s">{</span>
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181 168 <span class="k">if</span> <span class="s">(</span><span class="k">lc</span><span class="s">(</span><span class="i">$NewSDFile</span><span class="s">)</span> <span class="k">eq</span> <span class="k">lc</span><span class="s">(</span><span class="i">$SDFilesList</span>[<span class="i">$FileIndex</span>]<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
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182 169 <span class="k">die</span> <span class="q">"Error: Output filename, $NewSDFile, is similar to a input file name.\nSpecify a different name using \"-r --root\" option or use default name.\n"</span><span class="sc">;</span>
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183 170 <span class="s">}</span>
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184 171 <span class="s">}</span>
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185 172 <span class="s">}</span>
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186 173 <span class="i">$OptionsInfo</span>{<span class="w">NewSDFile</span>} = <span class="i">$NewSDFile</span><span class="sc">;</span>
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187 174
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188 175 <span class="s">}</span>
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189 176
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190 177 <span class="c"># Setup script usage and retrieve command line arguments specified using various options...</span>
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191 <a name="SetupScriptUsage-"></a> 178 <span class="k">sub </span><span class="m">SetupScriptUsage</span> <span class="s">{</span>
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192 179
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193 180 <span class="c"># Retrieve all the options...</span>
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194 181 <span class="i">%Options</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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195 182 <span class="k">if</span> <span class="s">(</span>!<span class="i">GetOptions</span><span class="s">(</span>\<span class="i">%Options</span><span class="cm">,</span> <span class="q">"help|h"</span><span class="cm">,</span> <span class="q">"overwrite|o"</span><span class="cm">,</span> <span class="q">"root|r=s"</span><span class="cm">,</span> <span class="q">"workingdir|w=s"</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
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196 183 <span class="k">die</span> <span class="q">"\nTo get a list of valid options and their values, use \"$ScriptName -h\" or\n\"perl -S $ScriptName -h\" command and try again...\n"</span><span class="sc">;</span>
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197 184 <span class="s">}</span>
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198 185 <span class="k">if</span> <span class="s">(</span><span class="i">$Options</span>{<span class="w">workingdir</span>}<span class="s">)</span> <span class="s">{</span>
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199 186 <span class="k">if</span> <span class="s">(</span>! <span class="k">-d</span> <span class="i">$Options</span>{<span class="w">workingdir</span>}<span class="s">)</span> <span class="s">{</span>
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200 187 <span class="k">die</span> <span class="q">"Error: The value specified, $Options{workingdir}, for option \"-w --workingdir\" is not a directory name.\n"</span><span class="sc">;</span>
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201 188 <span class="s">}</span>
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202 189 <span class="k">chdir</span> <span class="i">$Options</span>{<span class="w">workingdir</span>} <span class="k">or</span> <span class="k">die</span> <span class="q">"Error: Couldn't chdir $Options{workingdir}: $! \n"</span><span class="sc">;</span>
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203 190 <span class="s">}</span>
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204 191 <span class="s">}</span>
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205 192
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206 <a name="EOF-"></a></pre>
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207 <p> </p>
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208 <br />
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209 <center>
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210 <img src="../../../images/h2o2.png">
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211 </center>
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212 </body>
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213 </html>
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